Elucidating the Hydration of Biomolecules: An Experimental and Computational Approach

However, by carefully accounting for differences between gas-phase and solution-phase systems, a better understanding of how competitive noncovalent interactions affect the hydration and structure of flexible biomolecules can be gleaned. By systematically probing inherent gas-phase properties, such as, solvation shell size and occupancy (using K(DFB)m(H2O) n clusters to mimic the weaker ion-molecule interactions present in solution) and cluster temperature (varying the evaporative ligand to obtain clusters in the 250-350 K or 50-150K temperature ranges). These lessons are then applied to understanding the impact of a charged species on the hydrogen-bonded topology and conformational flexibility of small biomolecules: M+(n-methylacetamide)(H 2O)n, M+(indole)m(H2O) n, and M+ (tryptamine)(H2O)n.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Miller, Dorothy Joan

Contributors dc:contributor

• Lisy, James M.

• Chemistry, Physical

Language dc:language

eng

Identifier

(MiAaPQ)AAI3301196

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/87890